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Journal of Chemical Information and Modeling
|
January 21, 2022
The Impact of Experimental and Calculated Error on the Performance of Affinity Predictions
Gary Tresadern, Kanaka Tatikola, Javier Cabrera, et al.
Journal of the American Chemical Society
|
December 25, 2008
Protein side-chain dynamics and residual conformational entropy
Nikola Trbovic, Jae-Hyun Cho, Robert Abel, et al.
Journal of Chemical Theory and Computation
|
December 29, 2020
General Theory of Fragment Linking in Molecular Design: Why Fragment Linking Rarely Succeeds and How to Improve Outcomes
Haoyu S Yu, Kalyan Modugula, Osamu Ichihara, et al.
The Journal of Physical Chemistry. B
|
November 15, 2014
Docking and free energy perturbation studies of ligand binding in the kappa opioid receptor
Dahlia A Goldfeld, Robert Murphy, Byungchan Kim, et al.
Journal of Chemical Theory and Computation
|
September 21, 2020
Enhancing Water Sampling in Free Energy Calculations with Grand Canonical Monte Carlo
Gregory A Ross, Ellery Russell, Yuqing Deng, et al.
Journal of Molecular Biology
|
January 1, 2015
Conformational preferences underlying reduced activity of a thermophilic ribonuclease H
Kate A Stafford, Nikola Trbovic, Joel A Butterwick, et al.
Journal of Molecular Biology
|
February 19, 2019
Relative Binding Affinity Prediction of Charge-Changing Sequence Mutations with FEP in Protein-Protein Interfaces
Anthony J Clark, Christopher Negron, Kevin Hauser, et al.
Journal of Chemical Theory and Computation
|
March 15, 2022
Transferable Neural Network Potential Energy Surfaces for Closed-Shell Organic Molecules: Extension to Ions
Leif D Jacobson, James M Stevenson, Farhad Ramezanghorbani, et al.
Journal of Chemical Theory and Computation
|
September 30, 2021
Efficient Exploration of Chemical Space with Docking and Deep Learning
Ying Yang, Kun Yao, Matthew P Repasky, et al.
Journal of Chemical Information and Modeling
|
June 12, 2014
Docking covalent inhibitors: a parameter free approach to pose prediction and scoring
Kai Zhu, Kenneth W Borrelli, Jeremy R Greenwood, et al.
Page
of 9
Search research articles
Search
Showing results (31-40 of 82) with videos related to
Sort By:
Page
of 9
Journal of Chemical Information and Modeling
|
January 21, 2022
The Impact of Experimental and Calculated Error on the Performance of Affinity Predictions
Gary Tresadern, Kanaka Tatikola, Javier Cabrera, et al.
Journal of the American Chemical Society
|
December 25, 2008
Protein side-chain dynamics and residual conformational entropy
Nikola Trbovic, Jae-Hyun Cho, Robert Abel, et al.
Journal of Chemical Theory and Computation
|
December 29, 2020
General Theory of Fragment Linking in Molecular Design: Why Fragment Linking Rarely Succeeds and How to Improve Outcomes
Haoyu S Yu, Kalyan Modugula, Osamu Ichihara, et al.
The Journal of Physical Chemistry. B
|
November 15, 2014
Docking and free energy perturbation studies of ligand binding in the kappa opioid receptor
Dahlia A Goldfeld, Robert Murphy, Byungchan Kim, et al.
Journal of Chemical Theory and Computation
|
September 21, 2020
Enhancing Water Sampling in Free Energy Calculations with Grand Canonical Monte Carlo
Gregory A Ross, Ellery Russell, Yuqing Deng, et al.
Journal of Molecular Biology
|
January 1, 2015
Conformational preferences underlying reduced activity of a thermophilic ribonuclease H
Kate A Stafford, Nikola Trbovic, Joel A Butterwick, et al.
Journal of Molecular Biology
|
February 19, 2019
Relative Binding Affinity Prediction of Charge-Changing Sequence Mutations with FEP in Protein-Protein Interfaces
Anthony J Clark, Christopher Negron, Kevin Hauser, et al.
Journal of Chemical Theory and Computation
|
March 15, 2022
Transferable Neural Network Potential Energy Surfaces for Closed-Shell Organic Molecules: Extension to Ions
Leif D Jacobson, James M Stevenson, Farhad Ramezanghorbani, et al.
Journal of Chemical Theory and Computation
|
September 30, 2021
Efficient Exploration of Chemical Space with Docking and Deep Learning
Ying Yang, Kun Yao, Matthew P Repasky, et al.
Journal of Chemical Information and Modeling
|
June 12, 2014
Docking covalent inhibitors: a parameter free approach to pose prediction and scoring
Kai Zhu, Kenneth W Borrelli, Jeremy R Greenwood, et al.
Page
of 9